(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate

C16H16NO6- — CID 7086901

IUPAC(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
SMILESCc1c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H17NO6/c1-8-11-4-3-10(18)7-13(11)23-16(22)12(8)5-6-14(19)17-9(2)15(20)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t9-/m0/s1
InChIKeySQMWWMUHXZKECN-VIFPVBQESA-M
MW318.31 g/mol
LogP-0.01
Rot. Bonds5

About (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate

(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate (PubChem CID 7086901) has the molecular formula C16H16NO6- and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate.

Molecular Properties

Compound Name(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
PubChem CID7086901
Molecular FormulaC16H16NO6-
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
SMILESCc1c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H17NO6/c1-8-11-4-3-10(18)7-13(11)23-16(22)12(8)5-6-14(19)17-9(2)15(20)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t9-/m0/s1
InChIKeySQMWWMUHXZKECN-VIFPVBQESA-M
XLogP-0.01
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
N-(2,4-difluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 6236717
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate?
The IUPAC name of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate (CID 7086901) is (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate.
What is the SMILES notation for (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate?
The canonical SMILES for (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate is Cc1c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate?
The InChIKey is SQMWWMUHXZKECN-VIFPVBQESA-M. The full InChI is InChI=1S/C16H17NO6/c1-8-11-4-3-10(18)7-13(11)23-16(22)12(8)5-6-14(19)17-9(2)15(20)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate?
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate has a molecular weight of 318.31 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate is sourced from PubChem (CID 7086901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).